[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

C26H26N4O6 — CID 67221597

IUPAC[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCCc1cc(C#N)ccc1NC(=O)C(OC(C)=O)C1OCCN(c2ccc3c(c2)C(=O)N(C)C3)C1=O
InChIInChI=1S/C26H26N4O6/c1-4-17-11-16(13-27)5-8-21(17)28-24(32)22(36-15(2)31)23-26(34)30(9-10-35-23)19-7-6-18-14-29(3)25(33)20(18)12-19/h5-8,11-12,22-23H,4,9-10,14H2,1-3H3,(H,28,32)
InChIKeyRGDSHCPWAXWDIS-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.01
Rot. Bonds6

About [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (PubChem CID 67221597) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
PubChem CID67221597
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESCCc1cc(C#N)ccc1NC(=O)C(OC(C)=O)C1OCCN(c2ccc3c(c2)C(=O)N(C)C3)C1=O
InChIInChI=1S/C26H26N4O6/c1-4-17-11-16(13-27)5-8-21(17)28-24(32)22(36-15(2)31)23-26(34)30(9-10-35-23)19-7-6-18-14-29(3)25(33)20(18)12-19/h5-8,11-12,22-23H,4,9-10,14H2,1-3H3,(H,28,32)
InChIKeyRGDSHCPWAXWDIS-UHFFFAOYSA-N
XLogP2.01
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (CID 67221597) is [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is CCc1cc(C#N)ccc1NC(=O)C(OC(C)=O)C1OCCN(c2ccc3c(c2)C(=O)N(C)C3)C1=O.
What is the InChIKey of [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The InChIKey is RGDSHCPWAXWDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-4-17-11-16(13-27)5-8-21(17)28-24(32)22(36-15(2)31)23-26(34)30(9-10-35-23)19-7-6-18-14-29(3)25(33)20(18)12-19/h5-8,11-12,22-23H,4,9-10,14H2,1-3H3,(H,28,32).
What are the key properties of [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
[2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate has a molecular weight of 490.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyano-2-ethylanilino)-1-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 67221597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).